3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
5.5555 0.4704 -1.2957 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3736 -1.4632 -0.3180 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7737 0.3220 0.8571 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 1.8041 0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4355 -4.2926 0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 -3.3258 -1.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1740 1.7452 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0679 4.3715 -0.5617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4713 -0.4540 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0606 -1.4245 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6531 0.6400 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 0.4360 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9507 -2.4824 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 -0.8528 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 1.5351 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5681 0.0568 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 -1.0425 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 1.3455 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5923 -3.3913 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0368 -0.1466 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0339 3.0352 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5333 3.1140 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 0.0005 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 -0.9973 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6530 -0.8546 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2790 -1.9128 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3573 -3.1004 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 -1.9946 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 -1.7371 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 2.5476 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0909 -2.0543 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7151 2.2077 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5226 3.8642 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8140 3.0870 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0348 2.2705 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7446 3.0226 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 -4.8768 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9014 4.4412 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0795 4.3824 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 37 1 0 0 0 0
6 19 2 0 0 0 0
7 11 2 0 0 0 0
8 22 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5E)-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
4.2 InChl
InChI=1S/C14H17F3N2O3/c15-14(16,17)11-6-4-10(5-7-11)12(19-22-9-8-18)2-1-3-13(20)21/h4-7H,1-3,8-9,18H2,(H,20,21)/b19-12+
4.3 InChlKey
KUIZEDQDELAFQK-XDHOZWIPSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=NOCCN)CCCC(=O)O)C(F)(F)F
4.5 lsomeric SMILES
C1=CC(=CC=C1/C(=N/OCCN)/CCCC(=O)O)C(F)(F)F
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
